MMsINC Database Search


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MMsINC code: MMs02120179

Type: Neutral
Formula: C₁₆H₁₄N₄O₃

SMILES:

O(CC)c1ccc(Nc2ncnc3c2cc([N+](=O)[O-])cc3)cc1

InChI:

InChI=1/C16H14N4O3/c1-2-23-13-6-3-11(4-7-13)19-16-14-9-12(20(21)22)5-8-15(14)17-10-18-16/h3-10H,2H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.801 kcal/mol

Physical Properties
Molecular Weight: 310.313 g/mol	logS: -5.23382	SlogP: 3.6803	Reactive groups: 0

Topological Properties
Globularity: 0.0148364	Sterimol/B1: 2.73163	Sterimol/B2: 2.89755	Sterimol/B3: 5.13336
Sterimol/B4: 5.35215	Sterimol/L: 17.7045

Surface and Volume Properties
Accessible surface: 549.482	Positive charged surface: 308.993	Negative charged surface: 234.824	Volume: 279.75
Hydrophobic surface: 362.242	Hydrophilic surface: 187.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.